ACROSORGANICS-ZINC04243158

MMsINC code: MMs00016799

• Type: Neutral
• Formula: C₁₀H₅F₇O₂S
• SMILES: s1cccc1C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2

Potential Energy
Epot(MMFF94)=55.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.2 g/mol
• logS: -4.1994
• SlogP: 4.9826
• Reactive groups: 1

Topological Properties

• Globularity: 0.0437176
• Sterimol/B1: 3.12903
• Sterimol/B2: 3.4561
• Sterimol/B3: 3.57633
• Sterimol/B4: 4.33003
• Sterimol/L: 13.9809

Surface and Volume Properties

• Accessible surface: 432.644
• Positive charged surface: 99.687
• Negative charged surface: 332.957
• Volume: 209.75
• Hydrophobic surface: 185.003
• Hydrophilic surface: 247.641

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1